methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate

C30H27N5O2 — CID 68757085

IUPACmethyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C#Cc3cccnc3)cc2)nc(N2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C30H27N5O2/c1-37-30(36)27-18-28(26-10-8-23(9-11-26)6-7-24-4-2-12-31-20-24)33-29(19-27)35-16-14-34(15-17-35)22-25-5-3-13-32-21-25/h2-5,8-13,18-21H,14-17,22H2,1H3
InChIKeyRSBIIIQHUMBZKP-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate

methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate (PubChem CID 68757085) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
PubChem CID68757085
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC Namemethyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C#Cc3cccnc3)cc2)nc(N2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C30H27N5O2/c1-37-30(36)27-18-28(26-10-8-23(9-11-26)6-7-24-4-2-12-31-20-24)33-29(19-27)35-16-14-34(15-17-35)22-25-5-3-13-32-21-25/h2-5,8-13,18-21H,14-17,22H2,1H3
InChIKeyRSBIIIQHUMBZKP-UHFFFAOYSA-N
XLogP4.05
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

N-hydroxy-2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 89034642
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
CID 68756203
methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68755887
methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68758496
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
N-hydroxy-2-(3-morpholin-4-ylazetidin-1-yl)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 87562404
2-methyl-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 171326651
methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate
CID 171051995
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate (CID 68757085) is methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate is COC(=O)c1cc(-c2ccc(C#Cc3cccnc3)cc2)nc(N2CCN(Cc3cccnc3)CC2)c1.
What is the InChIKey of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate?
The InChIKey is RSBIIIQHUMBZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-37-30(36)27-18-28(26-10-8-23(9-11-26)6-7-24-4-2-12-31-20-24)33-29(19-27)35-16-14-34(15-17-35)22-25-5-3-13-32-21-25/h2-5,8-13,18-21H,14-17,22H2,1H3.
What are the key properties of methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate?
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 68757085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).